N-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide

C16H17ClN2O3S — CID 166781696

IUPACN-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide
SMILESCOc1c(Cl)cccc1NC(=S)C1=C(O)C2CCCC2NC1=O
InChIInChI=1S/C16H17ClN2O3S/c1-22-14-9(17)5-3-7-11(14)19-16(23)12-13(20)8-4-2-6-10(8)18-15(12)21/h3,5,7-8,10,20H,2,4,6H2,1H3,(H,18,21)(H,19,23)
InChIKeyGTEOTIUODGFICW-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.20
Rot. Bonds3

About N-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide

N-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide (PubChem CID 166781696) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is N-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide
PubChem CID166781696
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC NameN-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide
SMILESCOc1c(Cl)cccc1NC(=S)C1=C(O)C2CCCC2NC1=O
InChIInChI=1S/C16H17ClN2O3S/c1-22-14-9(17)5-3-7-11(14)19-16(23)12-13(20)8-4-2-6-10(8)18-15(12)21/h3,5,7-8,10,20H,2,4,6H2,1H3,(H,18,21)(H,19,23)
InChIKeyGTEOTIUODGFICW-UHFFFAOYSA-N
XLogP3.20
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 142566473
(4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide
CID 156870260
1-(3-chloro-2-methoxyphenyl)-3-[(2-hydroxycyclopentyl)methyl]urea
CID 71992522
5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid
CID 175716779
1-(3-chloro-2-methoxyphenyl)-3-cyclohexylurea
CID 5148075
3-chloro-N-cyclopentyl-2-methoxyaniline
CID 115884195
N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 163224436
N-(3-chloro-2-methoxyphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 86837947
1-(3-chloro-2-methoxyphenyl)-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
CID 111976344
1-(3-chloro-2-methoxyphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103686
(2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 166773308
N-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 155071848

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of N-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide (CID 166781696) is N-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for N-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for N-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide is COc1c(Cl)cccc1NC(=S)C1=C(O)C2CCCC2NC1=O.
What is the InChIKey of N-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is GTEOTIUODGFICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-22-14-9(17)5-3-7-11(14)19-16(23)12-13(20)8-4-2-6-10(8)18-15(12)21/h3,5,7-8,10,20H,2,4,6H2,1H3,(H,18,21)(H,19,23).
What are the key properties of N-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide?
N-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 352.84 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 166781696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).